methyl (1R,9R,10R,13S,14R,15R,20S)-9,14,15-trihydroxy-6-methoxy-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2(7),3,5-triene-10-carboxylate
PubChem CID: 12116553
Connections displayed (default: 10).
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| Topological Polar Surface Area | 111.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1R,9R,10R,13S,14R,15R,20S)-9,14,15-trihydroxy-6-methoxy-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2(7),3,5-triene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C22H28N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GNXKRDYLQPMSRO-DAZHGGCQSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.722 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.494 |
| Compound Name | methyl (1R,9R,10R,13S,14R,15R,20S)-9,14,15-trihydroxy-6-methoxy-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2(7),3,5-triene-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.195 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.844638800000001 |
| Inchi | InChI=1S/C22H28N2O6/c1-29-14-5-3-4-12-15(14)23-22(28)20(18(27)30-2)7-6-19(11-20)16(26)13(25)10-24-9-8-21(12,22)17(19)24/h3-5,13,16-17,23,25-26,28H,6-11H2,1-2H3/t13-,16+,17+,19-,20+,21-,22+/m1/s1 |
| Smiles | COC1=CC=CC2=C1N[C@]3([C@]24CCN5[C@H]4[C@@]6(CC[C@]3(C6)C(=O)OC)[C@H]([C@@H](C5)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients